11241545 -OEChem-10191920083D 42 41 0 1 0 0 0 0 0999 V2000 2.9786 -1.9355 -0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.7057 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3354 -0.3863 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 0.9413 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 1.1628 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 1.7748 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 1.9944 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -0.9403 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 0.3551 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 0.8641 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 2.3254 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 -0.4442 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -1.5678 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 1.0808 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -2.8068 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.7119 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -0.3886 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -1.2141 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 0.9320 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 1.7863 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 0.7815 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 2.0833 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 2.9530 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -1.3059 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.0402 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -1.7226 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 0.5346 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6395 1.0956 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 0.8257 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 1.9874 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 3.4199 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 2.0189 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -2.1427 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 -0.4656 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 1.8108 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 0.9758 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 -2.6656 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5347 -3.0938 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 -3.6365 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3801 -2.0726 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -2.4394 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -0.7822 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > 11241545 > 0.8 > 1 276 264 268 324 338 233 218 124 232 26 250 47 116 153 179 204 85 226 37 87 236 328 244 62 150 335 207 191 238 134 334 299 18 302 287 344 6 326 227 27 213 272 53 209 308 322 74 240 282 56 185 113 265 327 199 274 140 5 149 315 14 36 341 52 248 275 289 17 217 163 284 64 19 332 171 10 142 257 330 211 281 181 310 175 42 304 108 159 107 234 309 336 155 318 136 283 109 266 186 237 164 216 77 167 286 145 83 203 141 94 99 316 28 340 258 301 143 50 300 60 290 325 103 90 40 162 139 3 170 317 129 297 13 168 208 38 229 154 333 249 30 323 67 61 31 242 292 54 11 222 196 97 202 247 78 271 98 215 59 253 25 183 278 285 8 303 294 117 166 225 172 72 4 123 152 33 190 200 43 160 298 210 105 147 205 16 66 293 156 220 305 114 70 29 138 86 342 256 223 219 151 224 132 262 21 115 49 212 252 45 135 246 319 329 23 189 76 15 169 165 51 255 176 243 193 91 161 241 96 228 331 63 75 188 126 41 102 260 133 254 267 68 280 127 158 111 321 144 128 187 131 93 58 122 174 84 79 106 178 273 71 119 245 235 130 57 339 343 157 192 214 22 195 197 320 2 184 120 231 261 55 306 104 221 251 39 279 146 230 82 270 201 46 95 110 312 125 259 24 206 337 182 311 81 307 239 112 80 89 88 180 69 198 277 137 118 295 20 173 32 263 44 35 313 7 73 101 291 48 288 100 9 34 194 269 65 148 314 121 92 296 12 177 > 20 1 -0.68 10 0.14 11 0.14 12 -0.29 13 -0.28 14 -0.3 15 0.14 16 0.14 2 0.42 21 0.15 27 0.15 33 0.4 34 0.15 35 0.15 36 0.15 4 0.14 5 -0.29 6 -0.28 7 0.14 9 -0.29 > 7 > 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 14 hydrophobe 3 13 15 16 hydrophobe 4 6 7 10 12 hydrophobe > 16 > 1 > 0 > 1 > 0 > 0 > 1 > 1 > 00AB884900000001 > 21.0325 > 30.454 > 10616163 171 18341336655698064638 10759866 29 18408890612007888822 11759241 127 18040442105118899756 12054548 360 18412823616186487272 121448 382 17676767673163789768 12173636 292 18051970320926940325 12553582 1 18269833267181494995 12670545 47 17560788944429421152 12841375 7 17986382511151694197 14251745 187 18412822507936998290 15415430 112 18412268349850099361 17834074 16 18344147003202859432 18186145 218 14707210972455507680 20281475 54 18271808994923589992 20871999 31 18334566954596136093 21079973 296 18341325686620551224 21634736 98 18264208178436205044 22213442 358 18337676411606911633 23402539 116 17894346692385494676 23557571 272 18343310240916500196 23559900 14 18198904721799423362 238078 22 18271817855536417968 58051976 100 17899137117864458672 58051976 378 18341895178009578724 8809292 202 18341895147543952467 > 323.4 8.05 2.8 1.23 5.64 0.5 0.11 1.53 0.66 -2.24 0.2 0.14 0.17 -0.38 > 611.132 > 201.1 > 2 5 10 $$$$